14KIW_KIW_A_500
2  RCSB PDB12061713223D
3Coordinates from PDB:4KIW:A:500 Model:1 without hydrogens
4 23 24  0  0  0  0            999 V2000
5   15.7040   21.4650   72.1610   O 0  0  0  0  0  0  0  0  0  0  0  0
6   14.6030   21.7340   72.6770   C 0  0  0  0  0  0  0  0  0  0  0  0
7   14.2840   22.8610   73.0660   O 0  0  0  0  0  0  0  0  0  0  0  0
8   13.5450   20.6430   72.8760   C 0  0  0  0  0  0  0  0  0  0  0  0
9   12.9040   20.5560   74.1260   C 0  0  0  0  0  0  0  0  0  0  0  0
10   13.2140   19.7510   71.8410   C 0  0  0  0  0  0  0  0  0  0  0  0
11   12.2370   18.7740   72.0780   C 0  0  0  0  0  0  0  0  0  0  0  0
12   11.7850   17.7510   71.0240   C 0  0  0  0  0  0  0  0  0  0  0  0
13   11.0730   16.8040   71.4220   O 0  0  0  0  0  0  0  0  0  0  0  0
14   12.1080   17.9260   69.8280   O 0  0  0  0  0  0  0  0  0  0  0  0
15   11.6170   18.7050   73.3260   C 0  0  0  0  0  0  0  0  0  0  0  0
16   11.9320   19.5840   74.3510   C 0  0  0  0  0  0  0  0  0  0  0  0
17   11.2810   19.4240   75.4990   N 0  0  0  0  0  0  0  0  0  0  0  0
18   11.1630   20.4530   76.5390   C 0  0  0  0  0  0  0  0  0  0  0  0
19   12.0230   20.0700   77.7390   C 0  0  0  0  0  0  0  0  0  0  0  0
20   12.5240   21.0750   78.5440   C 0  0  0  0  0  0  0  0  0  0  0  0
21   12.3030   18.7340   78.0360   C 0  0  0  0  0  0  0  0  0  0  0  0
22   13.0900   18.3970   79.1390   C 0  0  0  0  0  0  0  0  0  0  0  0
23   13.5950   19.4120   79.9460   C 0  0  0  0  0  0  0  0  0  0  0  0
24   13.3100   20.7480   79.6400   C 0  0  0  0  0  0  0  0  0  0  0  0
25   13.7630   21.7310   80.4130   N 0  3  0  0  0  0  0  0  0  0  0  0
26   13.9710   22.9630   79.8770   O 0  0  0  0  0  0  0  0  0  0  0  0
27   13.9490   21.5210   81.7560   O 0  5  0  0  0  0  0  0  0  0  0  0
28 14 13  1  0  0  0  0
29 14 15  1  0  0  0  0
30 13 12  1  0  0  0  0
31  3  2  2  0  0  0  0
32  5 12  2  0  0  0  0
33  5  4  1  0  0  0  0
34 12 11  1  0  0  0  0
35  2  4  1  0  0  0  0
36  2  1  1  0  0  0  0
37 15 16  2  0  0  0  0
38 15 17  1  0  0  0  0
39  4  6  2  0  0  0  0
40 16 20  1  0  0  0  0
41 11  7  2  0  0  0  0
42 17 18  2  0  0  0  0
43  6  7  1  0  0  0  0
44  7  8  1  0  0  0  0
45 20 21  1  0  0  0  0
46 20 19  2  0  0  0  0
47 10  8  2  0  0  0  0
48 21 22  2  0  0  0  0
49 21 23  1  0  0  0  0
50 18 19  1  0  0  0  0
51  8  9  1  0  0  0  0
52M  CHG  2  21   1  23  -1
53A    1
54OAA
55A    2
56CAP
57A    3
58OAC
59A    4
60CAT
61A    5
62CAJ
63A    6
64CAM
65A    7
66CAU
67A    8
68CAQ
69A    9
70OAD
71A   10
72OAB
73A   11
74CAK
75A   12
76CAS
77A   13
78NAO
79A   14
80CAN
81A   15
82CAR
83A   16
84CAL
85A   17
86CAH
87A   18
88CAG
89A   19
90CAI
91A   20
92CAV
93A   21
94NAW
95A   22
96OAF
97A   23
98OAE
99M  END
100>  <InstanceId>
1014KIW_KIW_A_500
102
103>  <ChemCompId>
104KIW
105
106>  <PdbId>
1074KIW
108
109>  <ChainId>
110A
111
112>  <ResidueNumber>
113500
114
115>  <InsertionCode>
116
117
118>  <Model>
1191
120
121>  <AltIds>
122
123
124>  <MissingHeavyAtoms>
1250
126
127>  <ObservedFormula>
128C15 N2 O6
129
130>  <Name>
1315-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid
132
133>  <SystematicName>
1345-[(3-nitrophenyl)methylamino]benzene-1,3-dicarboxylic acid
135
136>  <Synonyms>
137
138
139>  <Type>
140NON-POLYMER
141
142>  <Formula>
143C15 H12 N2 O6
144
145>  <MolecularWeight>
146316.266
147
148>  <ModifiedDate>
1492014-05-09
150
151>  <Parent>
152
153
154>  <OneLetterCode>
155
156
157>  <SubcomponentList>
158
159
160>  <AmbiguousFlag>
161N
162
163>  <InChI>
164InChI=1S/C15H12N2O6/c18-14(19)10-5-11(15(20)21)7-12(6-10)16-8-9-2-1-3-13(4-9)17(22)23/h1-7,16H,8H2,(H,18,19)(H,20,21)
165
166>  <InChIKey>
167OJGIZUUIUXRITB-UHFFFAOYSA-N
168
169>  <SMILES>
170c1cc(cc(c1)[N+](=O)[O-])CNc2cc(cc(c2)C(=O)O)C(=O)O
171
172$$$$
173